48,49,63,64-tetramethoxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone

C56H72N12O12 — CID 58371224

IUPAC48,49,63,64-tetramethoxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone
SMILESCOc1c2cccc1C(=O)NCCN1CCNC(=O)c3cccc(c3OC)C(=O)NCCN(CCNC2=O)CCN2CCNC(=O)c3cccc(c3OC)C(=O)NCCN(CCNC(=O)c3cccc(c3OC)C(=O)NCC2)CC1
InChIInChI=1S/C56H72N12O12/c1-77-45-37-9-5-10-38(45)50(70)58-18-26-66-28-20-60-52(72)40-12-6-11-39(46(40)78-2)51(71)59-19-27-65(25-17-57-49(37)69)33-35-67-29-21-61-53(73)41-13-7-14-42(47(41)79-3)54(74)62-22-30-68(36-34-66)32-24-64-56(76)44-16-8-15-43(48(44)80-4)55(75)63-23-31-67/h5-16H,17-36H2,1-4H3,(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,75)(H,64,76)
InChIKeyWLRWZFFZBGHMBU-UHFFFAOYSA-N
MW1105.26 g/mol
LogP-0.09
Rot. Bonds4

About 48,49,63,64-tetramethoxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone

48,49,63,64-tetramethoxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone (PubChem CID 58371224) has the molecular formula C56H72N12O12 and a molecular weight of 1105.26 g/mol. Its IUPAC name is 48,49,63,64-tetramethoxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone.

Molecular Properties

Compound Name48,49,63,64-tetramethoxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone
PubChem CID58371224
Molecular FormulaC56H72N12O12
Molecular Weight1105.26 g/mol
Exact Mass1104.54
IUPAC Name48,49,63,64-tetramethoxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone
SMILESCOc1c2cccc1C(=O)NCCN1CCNC(=O)c3cccc(c3OC)C(=O)NCCN(CCNC2=O)CCN2CCNC(=O)c3cccc(c3OC)C(=O)NCCN(CCNC(=O)c3cccc(c3OC)C(=O)NCC2)CC1
InChIInChI=1S/C56H72N12O12/c1-77-45-37-9-5-10-38(45)50(70)58-18-26-66-28-20-60-52(72)40-12-6-11-39(46(40)78-2)51(71)59-19-27-65(25-17-57-49(37)69)33-35-67-29-21-61-53(73)41-13-7-14-42(47(41)79-3)54(74)62-22-30-68(36-34-66)32-24-64-56(76)44-16-8-15-43(48(44)80-4)55(75)63-23-31-67/h5-16H,17-36H2,1-4H3,(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,75)(H,64,76)
InChIKeyWLRWZFFZBGHMBU-UHFFFAOYSA-N
XLogP-0.09
TPSA282.68 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.26
LogP ≤ 5-0.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 48,49,63,64-tetramethoxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 48,49,63,64-tetramethoxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone?
The IUPAC name of 48,49,63,64-tetramethoxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone (CID 58371224) is 48,49,63,64-tetramethoxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone.
What is the SMILES notation for 48,49,63,64-tetramethoxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone?
The canonical SMILES for 48,49,63,64-tetramethoxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone is COc1c2cccc1C(=O)NCCN1CCNC(=O)c3cccc(c3OC)C(=O)NCCN(CCNC2=O)CCN2CCNC(=O)c3cccc(c3OC)C(=O)NCCN(CCNC(=O)c3cccc(c3OC)C(=O)NCC2)CC1.
What is the InChIKey of 48,49,63,64-tetramethoxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone?
The InChIKey is WLRWZFFZBGHMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H72N12O12/c1-77-45-37-9-5-10-38(45)50(70)58-18-26-66-28-20-60-52(72)40-12-6-11-39(46(40)78-2)51(71)59-19-27-65(25-17-57-49(37)69)33-35-67-29-21-61-53(73)41-13-7-14-42(47(41)79-3)54(74)62-22-30-68(36-34-66)32-24-64-56(76)44-16-8-15-43(48(44)80-4)55(75)63-23-31-67/h5-16H,17-36H2,1-4H3,(H,57,69)(H,58,70)(H,59,71)(H,60,72)(H,61,73)(H,62,74)(H,63,75)(H,64,76).
What are the key properties of 48,49,63,64-tetramethoxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone?
48,49,63,64-tetramethoxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone has a molecular weight of 1105.26 g/mol, XLogP of -0.09, 4 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 48,49,63,64-tetramethoxy-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaene-8,14,25,31,38,44,53,59-octone is sourced from PubChem (CID 58371224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).